(11E,13Z)-Labdadien-8-ol
PubChem CID: 91747188
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (11E,13Z)-Labdadien-8-ol, FUOYNUQYIXMTMU-LVAPLMRQSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C/C=C/C=C/[C@H]CC)O)CCC[C@]6C)CCCC6C)C)))))))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | FUOYNUQYIXMTMU-LVAPLMRQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (11,13)labdadien-8-ol, (11e, 13z)labdadie-n-8-ol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)/C=C/C, CO |
| Compound Name | (11E,13Z)-Labdadien-8-ol |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9-10,16-17,21H,8,11-14H2,1-6H3/b10-9+,15-7+/t16?,17-,19+,20?/m1/s1 |
| Smiles | C/C=C(\C)/C=C/[C@@H]1[C@]2(CCCC(C2CCC1(C)O)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.990